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Chemical ID: 7021060
Chemical ID:
7021060
Name [?]:
[4-[[2-(4-chloro-2-methyl-phenoxy)acetyl]aminoiminomethyl]-2-ethoxy-phenyl] benzoate
SMILES [?]:
CCOc1cc(ccc1OC(=O)c2ccccc2)C=NNC(=O)COc3ccc(cc3C)Cl
InChi [?]:
InChI=1/C25H23ClN2O5/c1-3-31-23-14-18(9-11-22(23)33-25(30)19-7-5-4-6-8-19)15-27-28-24(29)16-32-21-12-10-20(26)13-17(21)2/h4-15H,3,16H2,1-2H3,(H,28,29)
InChi Info:
AuxInfo=1/1/N:1,32,2,16,15,17,14,18,7,28,8,27,30,5,19,24,31,6,13,29,26,9,4,22,11,33,20,21,23,12,3,25,10/E:(5,6)(7,8)/rA:33nCCOCCCCCCOCOCCCCCCCNNCOCOCCCCCCCCl/rB:s1;s2;s3;s4;d5;s6;d7;d4s8;s9;s10;d11;s11;s13;d14;s15;d16;d13s17;s6;w19;s20;s21;d22;s22;s24;s25;s26;d27;s28;d29;d26s30;s31;s29;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;
Chemical Details
Atom Count
Formula: | C25H23ClN2O5 |
All Atoms: | 56 |
Heavy Atoms: | 33 |
Chiral Atoms: | 0 |
ZAP Information [?]
Total: | 10.9991 |
Area: | 749.874 |
Solvation: | -7.74771 |
Coulombic: | -54.2566 |
Bond Count [?]
All: | 35 |
Single: | 23 |
Double: | 12 |
Rotors: | 11 |
Chiral: | 1 |
Rigid Segments: | 8 |
Chemical Properties
Molecular Weight: | 466.913 |
H-Bond Donors: | 1 |
H-Bond Acceptors: | 7 |
XLogP: | 6.1 |
LogP (Chemaxon): | 5.32 |
Name Annotations
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Experimental Annotations
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Descriptor Annotations
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